# 3d Lennard-Jones melt #package omp 4 #suffix omp units metal atom_style charge read_data conv-1620-supercell333.dat group Al type 1 group O type 2 set group Al charge 1.8 set group O charge -1.2 velocity all create 300 87287 #velocity all create 1900.0 87287 kspace_style ewald 1.0e-4 pair_style born/coul/long 11.172287 pair_coeff 1 1 0.0029 0.068 1.5704 14.0498 0. #Al-Al pair_coeff 2 2 0.010150686 0.214 3.2678 5.08402081 0 #O-O pair_coeff 1 2 0.0075 0.16892 2.6067 20.74482 0. #Al-O neighbor 3.0 bin neigh_modify every 1 check yes ############################### #This block is npt at 300 K (500ps) ################################ fix 1 all npt temp 300 300 0.1 iso 0.0 0.0 1.0 dump 1 all atom 1000 dump1.lammpstrj thermo 10 thermo_style custom step temp press density cpu log log_1.txt run 500000 write_data new_data1.txt write_restart new_res1.dat undump 1 unfix 1 ################################## #This block is nvt at 300 K (500ps) ################################## fix 1 all nvt temp 300 300 0.1 thermo 10 thermo_style custom step cpu temp density press ke pe etotal vol thermo_modify lost ignore dump 1 all atom 1000 dump2.lammpstrj log log_2.txt run 500000 write_data new_data2.txt write_restart new_res2.dat undump 1 unfix 1 #################################### #This block is anealing 300 to 500 K (500ps) ################################### fix 1 all npt temp 300 5000 0.1 iso 0.0 0.0 1.0 thermo 10 thermo_style custom step cpu temp density press ke pe etotal vol thermo_modify lost ignore dump 1 all atom 1000 dump3.lammpstrj log log_3.txt run 500000 write_data new_data3.txt write_restart new_res3.dat undump 1 unfix 1 ################################## #This block is npt at 5000 K (500ps) ################################## fix 1 all npt temp 5000 5000 0.1 iso 0.0 0.0 1.0 dump 1 all atom 1000 dump4.lammpstrj thermo_style custom step temp press density cpu log log_4.txt run 500000 write_data new_data4.txt write_restart new_res4.dat undump 1 unfix 1 ################################################ #This block is nvt at 5000 K with rescaling box (500 ps) ############################################################# fix 1 all nvt temp 5000 5000 0.1 thermo 10 thermo_style custom step cpu temp density press ke pe etotal vol thermo_modify lost ignore dump 1 all atom 1000 dump5.lammpstrj log log_5.txt run 500000 write_data new_data5.txt write_restart new_res5.dat undump 1 unfix 1 ############################################### #This block is cooling (100ps) ########## #################################### fix 1 all npt temp 5000 300 0.1 iso 0.0 0.0 1.0 thermo 10 thermo_style custom step cpu temp density press ke pe etotal vol thermo_modify lost ignore dump 1 all atom 1000 dump6.lammpstrj log log_6.txt run 100000 write_data new_data6.txt write_restart new_res6.dat undump 1 unfix 1 ########################################### #This block is npt equilibrate the system at RT (100ps) #################################### fix 1 all npt temp 300 300 0.1 iso 0.0 0.0 1.0 dump 1 all atom 1000 dump7.lammpstrj thermo_style custom step temp press density cpu log log_7.txt run 500000 write_data new_data7.txt write_restart new_res7.dat undump 1 unfix 1 ########################################## #This block is nvt at RT ############################# fix 1 all nvt temp 300 300 0.1 dump 1 all atom 1000 dump8.lammpstrj thermo_style custom step temp press density cpu log log_8.txt run 500000 dump 2 all atom 10 dump-Final.lammpstrj run 10000 write_data new_data-Final.txt write_restart new_res_Final.dat ################################### #This block is compue RDF ################################### compute 1 all rdf 100 1 1 compute 2 all rdf 100 2 2 compute 3 all rdf 100 2 1 fix 3 all ave/time 1 1 10000 c_1[*] file RDF-AlAl.txt mode vector fix 4 all ave/time 1 1 10000 c_2[*] file RDF-OO.txt mode vector fix 5 all ave/time 1 1 10000 c_3[*] file RDF-AlO.txt mode vector run 100000